LAMMPS (8 Jul 2015)
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
  orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
  5 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  10 = max # of 1-4 neighbors
  11 = max # of special neighbors

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
  250 = # of size 2 clusters
  250 = # of size 3 clusters
  250 = # of size 4 clusters
  0 = # of frozen angles

fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
fix fNPH all nph iso 1 ${vPRESS} 500.0
fix fNPH all nph iso 1 1 500.0

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  G vector (1/distance) = 0.379738
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0289979
  estimated relative force accuracy = 8.73262e-05
  using double precision FFTs
  3d grid and FFT values/proc = 17908 7200
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  2 neighbor list requests
  update every 1 steps, delay 10 steps, check yes
  master list distance cutoff = 10
Memory usage per processor = 13.7041 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170217.61    22094.109    381.62759    10.134301 
      20   0.44569397    10977.424    5649.3945    758.40528    5328.0296    2062.3394    2228.2308    127.20754            0    1716.2152    514097.63   -514903.59    75539.256    22441.778    900.65907    425.71739 
      40   0.90527296    8971.2482    5307.0059    712.44118    3664.2423    1468.3059    1727.5451    263.87315            0    1220.4282    513944.02   -514959.93    46706.836    23047.009    909.55477    251.59684 
      60     1.361037    7598.4556     4774.303    640.92826    2824.1526    1194.6529    1771.6791    314.85714            0    553.82536    513952.92   -514963.78    37332.483    23513.741    850.78562    150.29304 
      80    1.7987111    6500.1249    4632.1069    621.83909    1868.0179    914.33309     1444.251     317.2453            0    213.21366    513930.08   -514951.11    33258.709    23919.334    847.28599    94.967207 
     100     2.243571    5591.6251    4319.2496    579.83942    1272.3755    772.49711    1235.8559    306.35507            0   -56.084846    513990.28   -514976.52    21846.137     24315.14    802.34652    59.892261 
     120     2.672169     4952.948    3881.7989    521.11369    1071.1491    630.90018    1260.1994    299.84546            0   -147.02839    514014.84    -514987.6    17197.209    24657.008    728.80233    35.812029 
     140    3.0969729    4374.1711    3440.8515    461.91852    933.31957    670.31509    1238.1527    300.45294            0   -260.41129    513963.49   -514978.68    17258.201    24938.237    649.62114    23.329848 
     160     3.522228     3923.495    3251.4038    436.48603     672.0912    632.18705    1144.4394    307.33026            0   -436.52375    514013.97   -514989.32    17850.515    25184.125    617.40474    13.751472 
     180     3.939676     3558.426    3060.6065    410.87237    497.81946    621.75343    1085.8467    297.16091            0   -495.18434    513968.41   -514980.17    9891.4148    25413.786    582.97006    8.7537197 
     200    4.3550711    3228.7597    2864.5929    384.55845    364.16674    591.37767    1077.5669    257.51603            0   -521.62174    513950.21   -514990.89    5932.7994    25603.593    546.64932    5.8336845 
     220     4.781127    2922.9928    2668.3732    358.21686    254.61956    552.45115    1045.2477    238.95571            0    -548.2597     513955.3   -514989.07    7141.8585    25759.687    509.85961    3.9098706 
     240     5.195529    2721.2831    2574.4897    345.61343    146.79339    548.06208    1035.0795    226.53387            0   -609.08183    513928.26   -514982.06    6976.8028    25904.957    492.22535    3.0535597 
     260    5.5978601    2525.9513    2461.0955    330.39077    64.855761    536.85769    1022.3488    211.33422            0   -633.79065    513919.59   -514991.49    4541.0707    26037.832    470.78293    2.3688827 
     280    6.0106721    2338.1989    2324.5678    312.06255     13.63115    519.14801    970.18634    197.76634            0   -621.14257    513937.12   -514989.44    2916.5572    26148.311     444.7787     1.975451 
     300    6.4294651    2194.9975    2189.2141    293.89194    5.7833943    530.82824    982.37216    190.98549            0   -652.12498     513946.6   -514992.88    4231.0047    26242.419    418.97109    1.6488796 
     320     6.825505    2045.5803    2132.2428    286.24381    -86.66256    531.61575    935.95137    188.46723            0   -683.29899    513935.09   -514994.49    1717.7425    26334.126    408.09021     1.554221 
     340      7.23614    1929.4862    2083.5954    279.71312   -154.10925    509.11673    906.18183    186.63991            0   -668.08147    513908.15   -514996.11    2743.5013    26418.758     398.8054    1.4581893 
     360    7.6401701    1853.7734    1992.7639     267.5194   -138.99054    525.44894    891.90785     178.2228            0    -654.5178    513920.68   -515000.73    3824.9512    26497.054     381.4442    1.3381947 
     380     8.035013    1760.9758    1947.1807    261.40007   -186.20493    517.02356    919.61194    172.55666            0   -676.58938    513879.08   -514997.89    2968.2379    26574.581    372.73009    1.2814975 
     400     8.439594    1687.9145     1906.019     255.8743   -218.10451      535.676    922.06535    176.24936            0   -683.92633    513833.49   -515001.66    1305.3348    26642.871    364.83666    1.2876267 
     420     8.849108    1605.8081    1889.1783    253.61351   -283.37015    517.23187    857.77943    180.22369            0   -663.03698    513825.85   -515001.41    2618.2332    26704.387    361.60626    1.2936035 
     440    9.2419581    1518.1322    1794.7348    240.93491   -276.60265    531.28729    893.06522    188.20612            0   -667.29018    513778.24   -515000.11    1458.8151    26764.917    343.52984    1.2323667 
     460    9.6461852     1455.546       1796.4    241.15845   -340.85398    527.34366    846.65226    188.77031            0   -650.31889    513748.59   -515001.89    169.77154    26818.027     343.8413    1.2433195 
     480    10.037471    1423.2564    1780.6643    239.04601   -357.40797    555.56132    861.65053    179.25353            0   -642.23744    513684.59   -514996.23    1737.2169    26861.945    340.81112    1.2754844 
     500    10.442603    1414.4159    1792.7736    240.67163   -378.35771    562.25347    865.25285    172.51254            0   -638.36916    513656.76   -514996.77    2862.5086     26905.68    343.13664     1.264128 
     520    10.840656    1359.8057    1801.5592    241.85105   -441.75349    573.49082    804.76936    169.51784            0   -635.89324    513643.32   -514996.96    927.77773    26956.407    344.82065    1.2649106 
     540     11.24422     1319.969    1763.9685    236.80467    -443.9995    564.76203    851.23442    169.85422            0   -632.66442    513600.38   -514997.57    402.68456    26999.135    337.63034    1.2312338 
     560    11.656965    1288.5175    1741.1847    233.74605   -452.66718     589.0843    843.68941    164.33111            0   -639.59483    513593.61   -515003.78    2031.8562    27036.616    333.27376    1.1999696 
     580    12.050085    1250.4981    1701.8135    228.46065    -451.3154    576.17535    877.82925    152.94556            0   -632.24298    513574.54   -515000.56    328.36451    27076.846    325.70282    1.2583556 
     600    12.463133    1212.0751    1699.8202    228.19306   -487.74513    586.11242     850.6289     146.9891            0   -635.87543    513564.76   -515000.36   -593.07635    27114.131    325.34702    1.1966401 
     620    12.857609    1202.6969    1724.5891    231.51816    -521.8922      586.546     815.3615    149.33058            0   -627.92161    513553.83   -514999.04   -16.881985    27141.295    330.08328    1.2224592 
     640    13.267988    1180.7392    1717.1928    230.52525   -536.45363    595.45079    837.47314    150.14341            0   -635.92342    513512.84   -514996.44    1253.4658    27161.366    328.61164    1.3535393 
     660    13.661833    1146.6245    1693.9969     227.4113   -547.37231    603.66965    823.99031    147.75109            0   -616.07296    513489.44   -514996.15   -632.85642    27186.187    324.23124    1.1905446 
     680    14.057714    1112.6845    1649.8772    221.48844   -537.19275    594.76928    869.75332     148.3474            0   -610.67856    513459.02   -514998.41   -656.86895    27208.556    315.75904    1.2280206 
     700     14.46045     1080.853    1662.6225    223.19944   -581.76952    607.13692    800.72097    155.37025            0   -590.53466    513444.43    -514998.9    1478.4986     27230.38    318.17518    1.2929123 
     720    14.858115    1074.1453    1681.4035     225.7207    -607.2582    602.55649    804.73664    155.69335            0   -578.62035    513406.54   -514998.16   -312.12065     27255.88    321.76305    1.3178416 
     740    15.262165    1057.2173    1626.1913    218.30872   -568.97405    614.54113    851.40449    158.65878            0   -585.61227    513391.12   -514999.09   -252.45558    27276.192    311.20516    1.2592718 
     760    15.664885    1062.4809    1661.9166    223.10468    -599.4357    613.01783    805.30824    157.10102            0   -572.92999    513401.46    -515003.4    8.2424603    27294.015    318.05423    1.2582564 
     780    16.067218    1054.4338    1611.1036    216.28327   -556.66986    619.88711    869.25572    154.03862            0   -563.00792    513365.76   -515002.61    -325.5131    27313.202    308.30577    1.2766112 
     800    16.469454    1045.3661    1667.4808    223.85165   -622.11476    607.72536    819.84304     154.6324            0    -551.0017    513351.46   -515004.78   -711.73517    27333.225     319.1255    1.2459692 
     820    16.874566    1025.6074    1655.4437    222.23572   -629.83638    617.12876    822.09062    147.69173            0   -566.57998    513354.87   -515005.04    399.28085    27347.385    316.79906    1.2953686 
     840    17.272044    995.37917    1669.6204    224.13888   -674.24128    600.79611     821.7655    140.46192            0   -568.05887    513337.46   -515006.66    583.69527    27361.364     319.5132    1.2991152 
     860    17.673279    971.05977    1639.0518    220.03518   -667.99202    608.93496    824.23202    133.94234            0   -564.33929    513334.29   -515005.05   -413.73876     27378.37    313.69629    1.2004828 
     880    18.080302    944.37506    1628.7217    218.64842   -684.34669    617.46083    825.05882    135.40531            0    -569.6048    513312.82   -515005.49    512.87669    27389.533    311.69643    1.2448601 
     900    18.477336     949.5982    1677.4393    225.18853   -727.84115    624.49844    772.75351    136.94704            0    -549.4139    513292.05   -515004.67    271.20937    27400.579    321.05001     1.211493 
     920    18.873705    932.25995     1610.381    216.18626   -678.12109    623.29028    843.94403    144.55915            0   -557.17786    513270.07   -515002.81    1097.4299    27412.447    308.17027    1.2686712 
     940    19.284093    916.57919    1640.5258    220.23305   -723.94658    619.65583    814.76133    144.02609            0   -552.83588    513253.39   -515002.95   -342.60513    27424.209    313.98093    1.1943711 
     960    19.678839     941.9627    1630.8148     218.9294   -688.85213    647.73279    836.44195    147.48183            0   -533.27218     513217.4   -515004.64   -291.64501    27431.009    312.08648    1.2709839 
     980    20.091488    888.07492    1615.6407    216.89235   -727.56578    644.39061    818.66717    151.18945            0   -530.05167    513198.49   -515010.26    835.04931    27433.771    309.19916    1.2205907 
    1000    20.484026    903.45687    1626.7477    218.38341   -723.29085    660.33039    814.13089    154.52432            0   -517.32081    513174.16   -515009.12   -597.08083    27441.855    311.29984    1.2872278 
    1020    20.884939    884.61313    1628.0576    218.55926   -743.44446    659.18164     792.2445    148.42138            0   -501.95147    513167.72   -515009.06   -227.27612    27447.478    311.54441    1.3024911 
    1040    21.279846    852.14085    1593.0292    213.85686   -740.88834    648.79571    822.31823    141.59479            0   -492.90372    513148.22   -515008.91    1544.7468    27454.311    304.83469    1.2878493 
    1060    21.655111    848.20594    1615.8134    216.91553   -767.60742     629.3671    795.01871    137.79728            0    -487.7332    513167.91   -515009.96    818.90975    27467.219    309.21127    1.2684583 
    1080    22.037992    831.86637    1618.7361    217.30789   -786.86971    636.48473     828.1039    138.80398            0   -531.02117    513152.33   -515011.57   -796.09024    27482.281    309.76171    1.2933978 
    1100    22.412974    796.80267    1592.7483    213.81915   -795.94567    625.90981    798.78644    146.80857            0   -536.96836    513184.36   -515014.85   -84.200922    27491.353    304.78282    1.2860228 
    1120    22.801171    772.10069    1567.5834    210.44088   -795.48274    658.82509    788.14264    148.88807            0     -539.176     513162.6   -515014.76    867.66407    27496.215    299.95125    1.3027473 
    1140     23.17888    770.63813    1565.9379    210.21998    -795.2998     640.7064    799.36864    147.80124            0    -535.9357    513166.65   -515013.89    -1183.537    27499.574    299.64709    1.2856405 
    1160    23.563832    764.75496    1564.5598    210.03497   -799.80482    647.22053    811.27899    146.29888            0   -543.29534    513150.92   -515012.23    -1228.125    27500.914    299.39235    1.2526237 
    1180    23.941609    764.17598    1617.4255    217.13195   -853.24954    659.94837    768.65464    144.94873            0   -529.07191    513110.91   -515008.64    107.09246    27498.487    309.51287     1.287252 
    1200    24.317012    762.98696    1589.6792    213.40714   -826.69227    651.88091    816.19739    145.19502            0   -517.91574    513088.48   -515010.53   -1052.4085    27492.624    304.22381    1.2172354 
    1220    24.706198    764.88104    1566.9504     210.3559   -802.06936    679.17803     822.8538    134.80594            0   -509.18914    513076.83   -515006.55    694.03102    27483.433    299.85098     1.253554 
    1240    25.083107    767.93518    1615.6009      216.887   -847.66571    671.38696    801.01511     123.2586            0   -498.24308    513061.33   -515006.42   -367.46541    27476.952    309.13859    1.3441052 
    1260    25.461219    769.84629     1597.441    214.44912   -827.59471    670.93506    820.00134    122.64096            0   -489.27375    513053.94   -515005.84    -58.54717    27470.667    305.70834    1.2250043 
    1280    25.850924    761.02257    1637.0908    219.77192   -876.06819    685.99978     801.7347    121.99508            0   -498.90642    513022.12   -515009.01    667.72097     27460.84    313.30874    1.2269128 
    1300    26.230407    725.15653    1614.5991    216.75252   -889.44257    676.06266    795.73111    129.44616            0   -500.04123    513019.86   -515010.51    346.28961    27453.003    309.01166    1.1958813 
    1320    26.616651    690.04147    1555.4057    208.80608   -865.36428    674.77824    814.17441    138.30234            0   -503.84683    513024.03    -515012.8   -953.72011    27450.174    297.64076    1.2471902 
    1340    26.997168    731.37012    1629.8044    218.79375   -898.43423    672.50861    814.71248    139.58285            0   -509.67436    512995.22   -515010.78   -1831.2948    27443.855      311.896    1.2621742 
    1360    27.377617    745.65434    1610.5181    216.20467    -864.8638    691.11602    810.45797    140.60405            0   -508.77522    513011.95   -515010.21   -479.36536    27427.931    308.19958    1.2616878 
    1380    27.768431    746.41678    1674.6182     224.8098    -928.2014    661.11056    795.29365    134.53957            0   -512.17435    513003.03      -515010    726.71849    27412.674    320.49072    1.2545772 
    1400    28.151466    706.81871     1607.416    215.78822    -900.5973    709.47611     804.4224     129.7539            0   -509.52634    512973.57   -515008.29   -712.21584    27401.879    307.61219    1.2445794 
    1420    28.544365    667.95202    1582.3831    212.42766   -914.43103    664.88892    801.83372    136.47795            0   -514.32654    513008.75   -515012.06   -674.60825    27385.407    302.81863    1.2330197 
    1440     28.92417    662.21363    1572.2132     211.0624   -909.99957     695.6883    812.01519    141.73013            0   -511.80853    512960.55   -515008.18   -73.453766     27362.02    300.86905     1.233181 
    1460    29.303746     673.3058     1590.356    213.49799   -917.05016     660.8122    809.16185    137.34151            0   -506.78651     512991.4   -515008.98    487.20204    27337.657    304.34864    1.2293292 
    1480    29.683979    690.74904    1599.4915    214.72439   -908.74246    688.89665    819.23241    129.49598            0   -495.16925    512954.44   -515005.64    487.60757    27316.061    306.12959     1.159563 
    1500    30.073856    696.13426    1627.5685    218.49359    -931.4342    677.25983    808.26514    125.60011            0   -489.59764     512955.4   -515008.36    519.17541    27293.341     311.4741    1.2480919 
    1520    30.451939     716.4485    1613.3483     216.5846   -896.89978    696.36687    820.98027    134.70464            0   -469.43851    512929.25   -515008.76    544.98379    27271.903    308.73614    1.2765559 
    1540    30.839949    711.84578    1602.4823     215.1259   -890.63656    708.76314    793.80104    146.48285            0   -451.73842    512918.02   -515005.96    454.52189    27257.543    306.63893    1.3081885 
    1560    31.255883    702.95447    1604.1384    215.34821    -901.1839    701.09472    795.80519    150.09855            0   -450.00841     512908.1   -515006.27   -175.16964    27248.208    306.99599     1.217717 
    1580    31.634972    666.16399    1593.9574    213.98146   -927.79341    709.48317    798.22341    141.85062            0   -483.91855    512915.54   -515008.98   -174.37068    27241.403    305.02798    1.2549165 
    1600    32.013681    688.42678    1613.6536    216.62559   -925.22683     708.7011    810.24587    137.18807            0   -474.54073    512902.73   -515009.55    175.74764    27236.695    308.81599    1.2269417 
    1620    32.377997    686.38631    1599.6555     214.7464   -913.26914    723.55612    796.07516     144.8931            0   -474.73319    512907.37   -515010.43    33.582792    27234.316    306.09396    1.3145429 
    1640    32.739099    705.79223    1615.3667    216.85556   -909.57442    705.06325    806.35123    150.08668            0   -479.53397    512919.18   -515010.72   -276.47112    27230.877    309.12408    1.2740414 
    1660    33.111364    701.27726    1607.2688    215.76845   -905.99149    721.97907    787.92231    144.01692            0   -463.68107    512916.64   -515012.87    929.51954    27224.725    307.57382    1.2682264 
    1680    33.474256    700.51394    1604.7821    215.43463    -904.2682    712.18636    816.32021    135.23856            0   -471.34583    512915.88   -515012.55    169.46579    27223.825    307.07661     1.316103 
    1700    33.847599    653.51775    1574.3177    211.34492   -920.79992    708.22805    829.01689    135.77013            0   -456.72703    512872.35   -515009.44   -1331.9277    27225.869    301.24451    1.2944188 
    1720    34.210801    646.19978     1583.018     212.5129   -936.81823    721.83771    788.24431    140.19453            0   -469.87575    512893.23   -515010.45    722.29697    27224.305    302.91185    1.3016769 
    1740     34.57351    650.08331    1600.9298    214.91747   -950.84647    709.99119    789.79721    138.23225            0   -460.97413    512880.98   -515008.87    1102.6045    27225.414    306.34618    1.3045986 
    1760    34.947762    647.44786    1591.6127     213.6667   -944.16484    703.25888    831.27698     133.1631            0   -463.47718    512860.59   -515008.98    1152.8885     27230.97    304.56068    1.2966664 
    1780    35.311829    634.92036     1581.508    212.31019   -946.58767     707.7771    807.97758    140.70709            0    -473.2579    512882.95   -515012.74    229.64632    27235.632    302.63254    1.2770484 
    1800    35.686407    609.58199    1563.2412    209.85795   -953.65919    706.83652    811.29431    136.56443            0   -482.58705     512887.2   -515012.97   -1428.3239    27239.537    299.14762     1.235579 
    1820    36.050632    615.78755    1553.6653    208.57243   -937.87771    721.32849    827.06658    126.75248            0   -476.19143    512873.72   -515010.55   -1558.7353    27240.307    297.30295    1.2564383 
    1840    36.425851    595.24691    1623.2931    217.91965   -1028.0462    715.62813    759.44377    125.14223            0   -486.38933    512873.86   -515015.73   -393.40048    27233.914    310.63049    1.3037899 
    1860    36.791862    584.14833    1580.8506    212.22194   -996.70229    725.49209    786.41557    129.34385            0   -497.01606    512871.73   -515012.67    -445.7964    27227.234    302.53512    1.2082224 
    1880    37.159068    571.94192    1587.3128    213.08945   -1015.3709    727.21492    776.53831    128.97058            0   -472.95741    512835.25   -515010.39   -2430.0222     27217.82    303.74009    1.2871788 
    1900    37.534434    588.18296     1575.532    211.50794   -987.34908    735.18962    822.01431    121.27343            0   -474.15326    512820.83    -515012.5   -1004.9937    27200.966    301.48221    1.2875721 
    1920    37.899018     595.6429    1593.2862    213.89136   -997.64331    728.16052    813.67464    116.25522            0   -474.41478     512829.4   -515010.72     56.20061    27185.033    304.87735    1.3063391 
    1940    38.263855    552.10655    1586.7384    213.01234   -1034.6318    727.69915    794.08444    116.66262            0   -474.42985    512811.77   -515010.42    229.42949    27173.976    303.61874    1.3140118 
    1960    38.637106    571.50083    1614.8554    216.78693   -1043.3546    729.51741    761.23804    128.23909            0   -464.44507    512811.41   -515009.31   -496.32744    27162.867    309.02606    1.2732453 
    1980    38.999486    554.31018    1603.5237    215.26569   -1049.2135    738.87358     785.7371    126.13553            0     -468.044    512779.36   -515011.27    467.45037    27149.813    306.82565    1.3387674 
    2000    39.362048    570.16479    1585.0529    212.78608   -1014.8882    754.53304    813.00379    125.06015            0   -448.86583    512751.21   -515009.83   -257.98779    27141.691    303.29539     1.313977 
Loop time of 39.3621 on 4 procs for 2000 steps with 3000 atoms

Pair  time (%) = 15.1636 (38.5233)
Bond  time (%) = 2.04281 (5.18978)
Kspce time (%) = 8.76608 (22.2704)
Neigh time (%) = 0.513343 (1.30415)
Comm  time (%) = 1.60174 (4.06924)
Outpt time (%) = 0.00888807 (0.0225803)
Other time (%) = 11.2657 (28.6206)

Nlocal:    750 ave 771 max 713 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:    5881.75 ave 5954 max 5826 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:    178004 ave 198102 max 168052 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 712018
Ave neighs/atom = 237.339
Ave special neighs/atom = 10.5
Neighbor list builds = 50
Dangerous builds = 0
